Hydrazine: Structural features and conformational preference in nanotubes
- Авторлар: Kuznetsov V.1,2
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Мекемелер:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Шығарылым: Том 86, № 9 (2016)
- Беттер: 2000-2007
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216103
- DOI: https://doi.org/10.1134/S1070363216090048
- ID: 216103
Дәйексөз келтіру
Аннотация
Investigation of structural features and conformational transformations of the hydrazine molecule in open single walled carbon nanotubes using the hybrid DFT method PBE/3ζ revealed in most cases the contraction of the N–N bond length, decrease in its order, generation of a positive or negative charge on the encapsulated molecule and a substantial decrease in the rotation barrier about the N–N bond caused by stabilization of the local maximum (anti-form) apparently, due to attenuation of the hyperconjugation effect in the hydrazine molecule. In one of clusters this form becomes the global minimum on the potential energy surface.
Негізгі сөздер
Авторлар туралы
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Хат алмасуға жауапты Автор.
Email: kuzmaggy@mail.ru
Ресей, ul. K. Marksa 12, Ufa, 450000; Ufa